{1-[(2-ethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 408723
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: N1(Cc2c(OCC)cccc2)CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)(CO)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H31NO3/c1-3-27-22-7-5-4-6-20(22)17-24-14-12-23(18-25,13-15-24)16-19-8-10-21(26-2)11-9-19/h4-11,25H,3,12-18H2,1-2H3
• InChIKey: UQNJUOWGONYFDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-ethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[(2-ethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanol
• 别名: [1-(2-ethoxybenzyl)-4-(4-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8104314
• LogD (pH = 7.4): 2.560549
• Log P: 3.6911418
• 摩尔折射率: 109.9121 cm^3
• 极化性: 42.881126 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -3.23
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5